4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-ethoxypyridazine-3-carboxamide

C18H19F2N7O3 — CID 175966216

IUPAC4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-ethoxypyridazine-3-carboxamide
SMILESCCONC(=O)c1nnccc1Nc1cccc(-c2ncn(CC(F)F)n2)c1OC
InChIInChI=1S/C18H19F2N7O3/c1-3-30-26-18(28)15-12(7-8-22-24-15)23-13-6-4-5-11(16(13)29-2)17-21-10-27(25-17)9-14(19)20/h4-8,10,14H,3,9H2,1-2H3,(H,22,23)(H,26,28)
InChIKeyYMSNPEYOQGEVIO-UHFFFAOYSA-N
MW419.39 g/mol
LogP2.43
Rot. Bonds9

About 4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-ethoxypyridazine-3-carboxamide

4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-ethoxypyridazine-3-carboxamide (PubChem CID 175966216) has the molecular formula C18H19F2N7O3 and a molecular weight of 419.39 g/mol. Its IUPAC name is 4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-ethoxypyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-ethoxypyridazine-3-carboxamide
PubChem CID175966216
Molecular FormulaC18H19F2N7O3
Molecular Weight419.39 g/mol
Exact Mass419.15
IUPAC Name4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-ethoxypyridazine-3-carboxamide
SMILESCCONC(=O)c1nnccc1Nc1cccc(-c2ncn(CC(F)F)n2)c1OC
InChIInChI=1S/C18H19F2N7O3/c1-3-30-26-18(28)15-12(7-8-22-24-15)23-13-6-4-5-11(16(13)29-2)17-21-10-27(25-17)9-14(19)20/h4-8,10,14H,3,9H2,1-2H3,(H,22,23)(H,26,28)
InChIKeyYMSNPEYOQGEVIO-UHFFFAOYSA-N
XLogP2.43
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-ethoxypyridazine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-ethoxypyridazine-3-carboxamide?
The IUPAC name of 4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-ethoxypyridazine-3-carboxamide (CID 175966216) is 4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-ethoxypyridazine-3-carboxamide.
What is the SMILES notation for 4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-ethoxypyridazine-3-carboxamide?
The canonical SMILES for 4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-ethoxypyridazine-3-carboxamide is CCONC(=O)c1nnccc1Nc1cccc(-c2ncn(CC(F)F)n2)c1OC.
What is the InChIKey of 4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-ethoxypyridazine-3-carboxamide?
The InChIKey is YMSNPEYOQGEVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N7O3/c1-3-30-26-18(28)15-12(7-8-22-24-15)23-13-6-4-5-11(16(13)29-2)17-21-10-27(25-17)9-14(19)20/h4-8,10,14H,3,9H2,1-2H3,(H,22,23)(H,26,28).
What are the key properties of 4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-ethoxypyridazine-3-carboxamide?
4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-ethoxypyridazine-3-carboxamide has a molecular weight of 419.39 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-N-ethoxypyridazine-3-carboxamide is sourced from PubChem (CID 175966216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).